N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 323640
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CC1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C20H21N5OS/c26-19(17-6-7-17)22-12-18-23-24-20(27-14-16-8-10-21-11-9-16)25(18)13-15-4-2-1-3-5-15/h1-5,8-11,17H,6-7,12-14H2,(H,22,26)
• InChIKey: FJKCFFXVEREHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.910465 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.060459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2436347
• LogD (pH = 7.4): 2.3538806
• Log P: 2.355541
• Molar Refractivity: 108.1188 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.98